Materials Data on AlNi2 by Materials Project

Abstract

Ni2Al crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 8-coordinate geometry to three equivalent Ni and five equivalent Al atoms. All Ni–Ni bond lengths are 2.49 Å. There are a spread of Ni–Al bond distances ranging from 2.40–2.49 Å. In the second Ni site, Ni is bonded in a 8-coordinate geometry to eight Ni and six equivalent Al atoms. Both Ni–Ni bond lengths are 2.47 Å. All Ni–Al bond lengths are 2.78 Å. In the third Ni site, Ni is bonded in a 8-coordinate geometry to two equivalent Ni and six equivalent Al atoms. All Ni–Al bond lengths are 2.50 Å. Al is bonded in a distorted body-centered cubic geometry to eleven Ni atoms.